GENERAL INFO

Title: 000077335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1393.10414905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.4900 -0.0006 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8052 -75.4985 -80.5333 -0.0009 0.0278 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1393.10414905 Eh
Zero-point correction 0.085954 Eh
Thermal correction to Energy 0.096665 Eh
Thermal correction to Enthalpy 0.097609 Eh
Thermal correction to Gibbs Free Energy 0.046711 Eh
Sum of electronic and zero-point Energies -1393.018195 Eh
Sum of electronic and thermal Energies -1393.007484 Eh
Sum of electronic and thermal Enthalpies -1393.006540 Eh
Sum of electronic and thermal Free Energies -1393.057438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.4900 0.0007 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8051 -70.6960 -80.5332 -0.0001 -0.0226 -0.0009

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